On Mon, Apr 20, 2020 at 2:40 AM Wolfgang Verestek < [email protected]> wrote:
> > > Am Freitag, 17. April 2020 15:38:05 UTC+2 schrieb Christoph Junghans: >> >> >> >> On Thu, Apr 16, 2020 at 9:27 AM Wolfgang Verestek <[email protected]> >> wrote: >> >>> >>> >>> Am Donnerstag, 16. April 2020 16:38:40 UTC+2 schrieb Christoph Junghans: >>>> >>>> >>>> >>>> On Thu, Apr 16, 2020 at 1:37 AM Wolfgang Verestek < >>>> [email protected]> wrote: >>>> >>>>> >>>>> >>>>> Am Mittwoch, 15. April 2020 14:55:59 UTC+2 schrieb Christoph Junghans: >>>>>> >>>>>> >>>>>> >>>>>> On Wed, Apr 15, 2020 at 6:36 AM Wolfgang Verestek < >>>>>> [email protected]> wrote: >>>>>> >>>>>>> There is indeed a slight difference. but as stated before, i think >>>>>>> qualitatively they are matching. >>>>>>> >>>>>>> Second thing: I increased the cutoff to be more than half the box (9 >>>>>>> -> 15 A). This results in the behavior that we have seen before. Also >>>>>>> the >>>>>>> VMD >>>>>>> >>>>>> Ok, now I see, well the box size is 18.6 A, a cutoff of more than 9.3 >>>>>> A isn't really physically meaningful and csg_stat should basically warn >>>>>> of >>>>>> that. >>>>>> >>>>> ok, thanks. But could give me a hint why such a cutoff is physically >>>>> not meaningful? I understand that such a small system does have bad >>>>> statistics etc. but the particle is not self-interacting (although the >>>>> molecule is, but it's also doing that with cutoff of 0.5* box length). >>>>> Isn't that exactly what periodic boundaries should cover? I mean, extreme >>>>> case here, but...? >>>>> >>>> Periodic boundaries follow minimum image convention, that means one >>>> only counts minimum of all distances in all periodic images. >>>> Imagine a 1D box of length L and put one particle at 0 and another at >>>> L/2. Their distance will be L/2, but if you move it further away from 0, it >>>> will come closer to the periodic image of the 1st particle sitting at L and >>>> hence making the distance shorter again. In 3D there is another factor of >>>> sqrt(3), but I think that is the reason why VMD had 0s in the rdf for >>>> bigger distances. >>>> >>>> Christoph >>>> >>> Thanks for the explanation. I was not aware that every particle is >>> considered just once. >>> >>> I might be wrong, but from my understanding two interactions in the >>> periodic 1D case would be possible. E.g. for two particles "x" and "o" with >>> periodic boundary "|": o would have one interactions with x for d<L/2 and a >>> second one for 0.5L<d<L, the first at 2 units distance in positive/right >>> direction and the second with at 7 units distance in negative/left >>> direction. So if I understand you correct, only one image of the particle >>> with the minimum distance is considered and all the other periodic images >>> are neglected? >>> >> Yes, for the RDF only the first image is considered. >> >> For force interactions it depends, Lennard-Jones usually only uses the >> first image, but coulomb interactions, as they decay slower, sum over all >> images (see Ewald summation). >> >> Christoph >> > > That does not sound very consistent to me. Nevertheless Thank you very > much for the explanation. Altogether it already helped. Thanks > Actually some codes, e.g. gromacs, have a long range summation for fast decaying Lennard-Jones interactions as well, see the "Lennard-Jones PME" section in the gromacs manual, but it is not very common. Christoph > > Wolfgang > > >> >>> >>> Image -1 | 0 | 1 >>> Dist 98765 432101234 56789 >>> Sys ....o.x..|....o.x..|....o.x.. >>> >>> Wolfgang >>> >>>> >>>>> >>>>>> >>>>>> Christoph >>>>>> >>>>>>> >>>>>>> >>>>>>> Am Mittwoch, 15. April 2020 14:13:30 UTC+2 schrieb Christoph >>>>>>> Junghans: >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> On Wed, Apr 15, 2020 at 6:05 AM Wolfgang Verestek < >>>>>>>> [email protected]> wrote: >>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> Am Mittwoch, 15. April 2020 14:00:32 UTC+2 schrieb Christoph >>>>>>>>> Junghans: >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> On Wed, Apr 15, 2020 at 05:56 Wolfgang Verestek < >>>>>>>>>> [email protected]> wrote: >>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> Am Mittwoch, 15. April 2020 13:52:01 UTC+2 schrieb Wolfgang >>>>>>>>>>> Verestek: >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> Am Dienstag, 14. April 2020 19:21:07 UTC+2 schrieb Christoph >>>>>>>>>>>> Junghans: >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> On Tue, Apr 14, 2020 at 8:40 AM Wolfgang Verestek wrote: >>>>>>>>>>>>> >>>>>>>>>>>>>> Dear Christoph, >>>>>>>>>>>>>> >>>>>>>>>>>>>> it seems to me, that the bonds in topology.xml do not >>>>>>>>>>>>>> influence the result of csg_stat. On contrary, i got the same >>>>>>>>>>>>>> results >>>>>>>>>>>>>> regardless of bonds being in topology.xml or not. The same is >>>>>>>>>>>>>> true for for >>>>>>>>>>>>>> wrapped or unwrapped coordinates. The only thing that did change >>>>>>>>>>>>>> the result >>>>>>>>>>>>>> was changing the cell size in the conf.gro by factor of 10 in >>>>>>>>>>>>>> each >>>>>>>>>>>>>> dimenstion which looks like the nonperiodic results from Ovito >>>>>>>>>>>>>> (but made it >>>>>>>>>>>>>> necessary to scale by a factor of 1000 to be in the same range >>>>>>>>>>>>>> of the >>>>>>>>>>>>>> plot). Furthermore, i confirmed the results of Ovito by VMD. The >>>>>>>>>>>>>> nonperiodic calculation in VMD oversitmates the first peak >>>>>>>>>>>>>> somewhat, but >>>>>>>>>>>>>> otherwise the results are in good agreement. The results don't >>>>>>>>>>>>>> match >>>>>>>>>>>>>> perfectly, but as i don't know how exactly VMD or Ovito compute >>>>>>>>>>>>>> the RDF i >>>>>>>>>>>>>> guess the match is good enough and the drop in the periodic VMD >>>>>>>>>>>>>> plot should >>>>>>>>>>>>>> be due to some other reason (maybe the g(r) plugin is limited to >>>>>>>>>>>>>> 3/4 cell >>>>>>>>>>>>>> lengt or sth.). >>>>>>>>>>>>>> regarding scg_stat it still seems to me that the tail is >>>>>>>>>>>>>> smoothed or periodic images in different directions are omitted. >>>>>>>>>>>>>> Could that >>>>>>>>>>>>>> be? I can provide the files f necessary. >>>>>>>>>>>>>> >>>>>>>>>>>>> Ok now I am getting really confused, I just did a quick >>>>>>>>>>>>> comparison of gmx rdf and csg_stat and the results are right on >>>>>>>>>>>>> top of each >>>>>>>>>>>>> other. >>>>>>>>>>>>> >>>>>>>>>>>>> Could you do me a favor and try to follow: >>>>>>>>>>>>> ``` >>>>>>>>>>>>> apt-get install gromacs >>>>>>>>>>>>> cp /usr/share/gromacs/top/spc216.gro . >>>>>>>>>>>>> wget >>>>>>>>>>>>> https://raw.githubusercontent.com/votca/csg/master/src/tools/references/spce/sources/grompp.mdp >>>>>>>>>>>>> wget >>>>>>>>>>>>> https://raw.githubusercontent.com/votca/csg/master/src/tools/references/spce/sources/topol.top >>>>>>>>>>>>> gmx grompp -c spc216.gro -maxwarn 1 >>>>>>>>>>>>> echo q | gmx make_ndx -f spc216.gro >>>>>>>>>>>>> echo -e "1\n1" | gmx rdf -f spc216.gro -s topol.tpr -n >>>>>>>>>>>>> index.ndx -selrpos mol_com -seltype mol_com -bin 0.02 >>>>>>>>>>>>> wget >>>>>>>>>>>>> https://raw.githubusercontent.com/votca/csg/master/src/tools/references/spce/mapping.xml >>>>>>>>>>>>> wget >>>>>>>>>>>>> https://raw.githubusercontent.com/votca/csg/master/src/tools/references/spce/settings_rdf.xml >>>>>>>>>>>>> csg_stat --options settings_rdf.xml --top topol.tpr --trj >>>>>>>>>>>>> spc216.gro --cg mapping.xml >>>>>>>>>>>>> csg_map --top topol.tpr --trj spc216.gro --cg mapping.xml >>>>>>>>>>>>> --out cg.dump >>>>>>>>>>>>> ``` >>>>>>>>>>>>> and then calculate the rdf from cg.dump with ovito and vmd and >>>>>>>>>>>>> compare them with rdf.xvg and CG-CG.dist.new. >>>>>>>>>>>>> >>>>>>>>>>>>> Christoph >>>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> Ovito and VMD give nearly the same results (green X / blue >>>>>>>>>>>> square). I'm not sure how those two really compute the RDF. For >>>>>>>>>>>> Ovito I can >>>>>>>>>>>> set the cutoff and the number of bins (9.0, 45) and i think the >>>>>>>>>>>> bin center >>>>>>>>>>>> is on the x coordinates. In VMD i can set the cutoff and the delta >>>>>>>>>>>> (9, >>>>>>>>>>>> 0.2). As said, i'm not sure how the bins are decided inside those >>>>>>>>>>>> two >>>>>>>>>>>> progs, so this might lead to small offsets. >>>>>>>>>>>> cg_stat on the other hand is a little bit off compared to ovito >>>>>>>>>>>> and vmd. But this could be imho due to the binning as mentioned >>>>>>>>>>>> before. >>>>>>>>>>>> qualitatively i think it's pretty much the same. >>>>>>>>>>>> >>>>>>>>>>> You can pick the bins size for csg_stat in settings_rdf.xml and >>>>>>>>>> for gmx on command line so you can make it same as vmd for the >>>>>>>>>> comparison. >>>>>>>>>> >>>>>>>>>> Christoph >>>>>>>>>> >>>>>>>>> >>>>>>>>> bin size is the same. 0.2 in vmd, 0.02 in settings_rdf.xml. >>>>>>>>> I forgot the plot in the last post >>>>>>>>> >>>>>>>> Hmm, but it seems the dots are not at the same r values, or am I >>>>>>>> seeing this wrong? >>>>>>>> >>>>>>>> Christoph >>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>>>>> - regards >>>>>>>>>>>> Wolfgang >>>>>>>>>>>> >>>>>>>>>>> forgot the plot >>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> Am Mittwoch, 8. April 2020 18:17:20 UTC+2 schrieb Christoph >>>>>>>>>>>>>> Junghans: >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> On Wed, Apr 8, 2020 at 5:01 AM Wolfgang Verestek < >>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> Am Mittwoch, 8. April 2020 02:07:39 UTC+2 schrieb Christoph >>>>>>>>>>>>>>>> Junghans: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> On Tue, Apr 7, 2020 at 9:59 AM Wolfgang Verestek < >>>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Dear Christoph, >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> thanks for your fast response. i followed you suggestion, >>>>>>>>>>>>>>>>>> renamed the files and added the box tag to the topology file >>>>>>>>>>>>>>>>>> (files >>>>>>>>>>>>>>>>>> attached). But the result stays the same. So, as you said >>>>>>>>>>>>>>>>>> that gromacs >>>>>>>>>>>>>>>>>> format is better supported i changed my output to gro87 >>>>>>>>>>>>>>>>>> format. No errors, >>>>>>>>>>>>>>>>>> but the discrepancy remains, regardless if i'm using wrapped >>>>>>>>>>>>>>>>>> or unwrapped >>>>>>>>>>>>>>>>>> coords in the conf.gro file. See below. Are there any other >>>>>>>>>>>>>>>>>> things i could >>>>>>>>>>>>>>>>>> change? Another format? >>>>>>>>>>>>>>>>>> Is it possible to set the boundary conditions somewhere >>>>>>>>>>>>>>>>>> specifically? Or could it be that periodic images of the >>>>>>>>>>>>>>>>>> specific atoms are >>>>>>>>>>>>>>>>>> ignored (the simulation box is kind of small and close by >>>>>>>>>>>>>>>>>> region seems ok)? >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Sorry, I didn't have time to look at your files yet, but >>>>>>>>>>>>>>>>> does OVito handle exclusion in the same way as VOTCA? >>>>>>>>>>>>>>>>> Have a look at the output of "csg_dump --top topology.xml >>>>>>>>>>>>>>>>> --excl" >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> How should that look like? I'm not sure if i understand >>>>>>>>>>>>>>>> that format correctly, but it seems correct to me. in my data >>>>>>>>>>>>>>>> file Atom >>>>>>>>>>>>>>>> with id 1 is connectod to atoms 2 3 4 and 36. I assume this is >>>>>>>>>>>>>>>> non >>>>>>>>>>>>>>>> repetitive so id 4 does not show up again for atom id 4 and so >>>>>>>>>>>>>>>> on. I did >>>>>>>>>>>>>>>> not check the whole list, but the first 10 lines are correct. >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> I have 164 beads in 1 molecules >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> List of exclusions: >>>>>>>>>>>>>>>> 1 2 3 4 36 >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>> This means the atom #1 is excluded with atom #2, #3,#4 and >>>>>>>>>>>>>>> #36 and hence contributions from these pairs won't go into the >>>>>>>>>>>>>>> RDF. >>>>>>>>>>>>>>> VOTCA automatically created exclusion (in same way as >>>>>>>>>>>>>>> Gromacs does) for bonds, angles and dihedrals. >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> 4 5 6 7 >>>>>>>>>>>>>>>> 7 8 9 10 >>>>>>>>>>>>>>>> 10 11 12 >>>>>>>>>>>>>>>> 12 13 14 >>>>>>>>>>>>>>>> 14 15 16 17 >>>>>>>>>>>>>>>> 17 18 19 39 >>>>>>>>>>>>>>>> 20 21 22 23 77 >>>>>>>>>>>>>>>> ... >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Secondly you could use "csg_map --top topology --no-map >>>>>>>>>>>>>>>>> --trj lammps.dump --out out.pdb", to check if the coordinates >>>>>>>>>>>>>>>>> are read >>>>>>>>>>>>>>>>> correctly. >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> apart from the bigger cell for the pdb (where this >>>>>>>>>>>>>>>> information is not included) the positions look ok. (lammps >>>>>>>>>>>>>>>> file in "black >>>>>>>>>>>>>>>> cores", pdb in transparent green). >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Is there a way to visualize the xml or gro files? I know >>>>>>>>>>>>>>>>>> vmd, but that segfaults when reading the gro file. >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Ultimately the whole thing should go into force matching. >>>>>>>>>>>>>>>>>> But i guess the results will be off if already the RDF is >>>>>>>>>>>>>>>>>> wrong? >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Is it really necessary to have one file per molecule type >>>>>>>>>>>>>>>>>> and what distinguishes different molecule types? If i have >>>>>>>>>>>>>>>>>> several PA6 >>>>>>>>>>>>>>>>>> molecules with different length/count of monomers is that >>>>>>>>>>>>>>>>>> already different >>>>>>>>>>>>>>>>>> molecules? >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Thanks and regards >>>>>>>>>>>>>>>>>> Wolfgang >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>>>> You received this message because you are subscribed to >>>>>>>>>>>>>>>>>> the Google Groups "votca" group. >>>>>>>>>>>>>>>>>> To unsubscribe from this group and stop receiving emails >>>>>>>>>>>>>>>>>> from it, send an email to [email protected]. >>>>>>>>>>>>>>>>>> To view this discussion on the web visit >>>>>>>>>>>>>>>>>> https://groups.google.com/d/msgid/votca/b4b7484f-2663-4fe6-a082-ad3c2ca1ef20%40googlegroups.com >>>>>>>>>>>>>>>>>> <https://groups.google.com/d/msgid/votca/b4b7484f-2663-4fe6-a082-ad3c2ca1ef20%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>>>>>>>>>>>>>>> . >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>> You received this message because you are subscribed to the >>>>>>>>>>>>>>>> Google Groups "votca" group. >>>>>>>>>>>>>>>> To unsubscribe from this group and stop receiving emails >>>>>>>>>>>>>>>> from it, send an email to [email protected]. >>>>>>>>>>>>>>>> To view this discussion on the web visit >>>>>>>>>>>>>>>> https://groups.google.com/d/msgid/votca/3cd73547-59da-4de8-894d-0345302ebeca%40googlegroups.com >>>>>>>>>>>>>>>> <https://groups.google.com/d/msgid/votca/3cd73547-59da-4de8-894d-0345302ebeca%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>>>>>>>>>>>>> . >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>> >>>>>>>>>>>>>> -- >>>>>>>>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> --- >>>>>>>>>>>>>> You received this message because you are subscribed to the >>>>>>>>>>>>>> Google Groups "votca" group. >>>>>>>>>>>>>> To unsubscribe from this group and stop receiving emails from >>>>>>>>>>>>>> it, send an email to [email protected]. >>>>>>>>>>>>>> To view this discussion on the web visit >>>>>>>>>>>>>> https://groups.google.com/d/msgid/votca/9c1da74b-2bca-4aa5-b1a1-f26123328000%40googlegroups.com >>>>>>>>>>>>>> <https://groups.google.com/d/msgid/votca/9c1da74b-2bca-4aa5-b1a1-f26123328000%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>>>>>>>>>>> . >>>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> -- >>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>> >>>>>>>>>>>> -- >>>>>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>> --- >>>>>>>>>>> You received this message because you are subscribed to the >>>>>>>>>>> Google Groups "votca" 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https://groups.google.com/d/msgid/votca/56cd974d-7a71-470f-b895-d95163c22596%40googlegroups.com >>>>>>>>> <https://groups.google.com/d/msgid/votca/56cd974d-7a71-470f-b895-d95163c22596%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>>>>>> . >>>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> -- >>>>>>>> Christoph Junghans >>>>>>>> Web: http://www.compphys.de >>>>>>>> >>>>>>> -- >>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>> --- >>>>>>> You received this message because you are subscribed to the Google >>>>>>> Groups "votca" group. >>>>>>> To unsubscribe from this group and stop receiving emails from it, >>>>>>> send an email to [email protected]. >>>>>>> To view this discussion on the web visit >>>>>>> https://groups.google.com/d/msgid/votca/6a39277e-ab3a-4e14-9a8b-831a1ddb24d1%40googlegroups.com >>>>>>> <https://groups.google.com/d/msgid/votca/6a39277e-ab3a-4e14-9a8b-831a1ddb24d1%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>>>> . >>>>>>> >>>>>> >>>>>> >>>>>> -- >>>>>> Christoph Junghans >>>>>> Web: http://www.compphys.de >>>>>> >>>>>> -- >>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> --- >>>>> You received this message because you are subscribed to the Google >>>>> Groups "votca" group. >>>>> To unsubscribe from this group and stop receiving emails from it, send >>>>> an email to [email protected]. >>>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/6152ba41-02d8-4400-ade4-1f1b2e27f13d%40googlegroups.com >>>>> <https://groups.google.com/d/msgid/votca/6152ba41-02d8-4400-ade4-1f1b2e27f13d%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>> . >>>>> >>>> >>>> >>>> -- >>>> Christoph Junghans >>>> Web: http://www.compphys.de >>>> >>> -- >>> Join us on Slack: https://join.slack.com/t/votca/signup >>> --- >>> You received this message because you are subscribed to the Google >>> Groups "votca" group. >>> To unsubscribe from this group and stop receiving emails from it, send >>> an email to [email protected]. >>> To view this discussion on the web visit >>> https://groups.google.com/d/msgid/votca/11968a7e-fb3e-443d-8af5-a2773e241335%40googlegroups.com >>> <https://groups.google.com/d/msgid/votca/11968a7e-fb3e-443d-8af5-a2773e241335%40googlegroups.com?utm_medium=email&utm_source=footer> >>> . >>> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de >> > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/d32a304f-e281-4dae-92ec-428661f2a024%40googlegroups.com > <https://groups.google.com/d/msgid/votca/d32a304f-e281-4dae-92ec-428661f2a024%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de 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